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PUBCHEM-ZINC05664922

 MMsINC code: MMs03339808
Type: Neutral
Formula: C14H16O4
SMILES:   O(C)c1cc(OC)ccc1\C=C/C(=C\C(O)=O)/C
InChI:   InChI=1/C14H16O4/c1-10(8-14(15)16)4-5-11-6-7-12(17-2)9-13(11)18-3/h4-9H,1-3H3,(H,15,16)/b5-4-,10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.278 g/mol  logS: -3.11053  SlogP: 2.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218218  Sterimol/B1: 2.45348  Sterimol/B2: 5.03129  Sterimol/B3: 5.55149
  Sterimol/B4: 5.83124  Sterimol/L: 11.4493 
 
 Surface and Volume Properties
  Accessible surface: 473.692  Positive charged surface: 338.383  Negative charged surface: 135.309  Volume: 242.75
  Hydrophobic surface: 375.723  Hydrophilic surface: 97.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03339809
PUBCHEM-ZINC05664922